2-butyl-N-(1H-indol-5-yl)-4-methyl-3-oxopiperazine-1-carboxamide

• ChemBase编号: 769348
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)Nc2cc3c([nH]cc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H24N4O2/c1-3-4-5-16-17(23)21(2)10-11-22(16)18(24)20-14-6-7-15-13(12-14)8-9-19-15/h6-9,12,16,19H,3-5,10-11H2,1-2H3,(H,20,24)
• InChIKey: HKFQMHOIDDOTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-(1H-indol-5-yl)-4-methyl-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-butyl-N-(1H-indol-5-yl)-4-methyl-3-oxopiperazine-1-carboxamide
• 别名: 2-butyl-N-1H-indol-5-yl-4-methyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.112023
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3508167
• LogD (pH = 7.4): 2.3508158
• Log P: 2.3508167
• 摩尔折射率: 94.4287 cm^3
• 极化性: 36.754482 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 4